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N-[4-[5-[2-[(2S,6S)-2,,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-

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摘 要: N-[4-[5-[2-[(2S,6S)-2,,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,,4-triazol-3-yl]phenyl]methanesulfonamide,Canonical SMILES: CC1CCCC(N1C(=O)CSC2=NN=C(N2C)C3=CC=C(C=C3)NS(=O)(=O)C)C,Isomeric SMILES: C[C@H]1CCC[C@@H](N1C(=O)CSC2=NN=C(
[Synonyms]

[Structure]
 N-[4-[5-[2-[(2S,6S)-2,,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-

[ Properties Computed from Structure]
Molecular Weight437.57938 [g/mol]
Molecular FormulaC19H27N5O3S2
XLogP4.1
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count6
Tautomer Count2
Exact Mass437.155531
MonoIsotopic Mass437.155531
Topological Polar Surface Area97.2
Heavy Atom Count29
Formal Charge0
Complexity653
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-[4-[5-[2-[(2S,6S)-2,
6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1,2,
4-triazol-3-yl]phenyl]methanesulfonamide
Canonical SMILES: CC1CCCC(N1C(=O)CSC2=NN=C(N2C)C3=CC=C(C=C3)NS(=O)(=O)C)C
Isomeric SMILES: C[C@H]1CCC[C@@H](N1C(=O)CSC2=NN=C(N2C)C3=CC=C(C=C3)NS(=O)(=O)C)C
InChI: InChI=1/C19H27N5O3S2/c1-13-6-5-7-14(2)24(13)17(25)12-28-19-21-20-18(23
(19)3)15-8-10-16(11-9-15)22-29(4,26)27/h8-11,13-14,22H,5-7,12H2,
1-4H3/t13-,14-/m0/s1

 
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